CID 5287756

5-[bis(2-bromoethyl)amino]-n-(2,3-dioxopropyl)-2,4-dinitrobenzamide

Structural Information

Molecular Formula
C14H14Br2N4O7
SMILES
C1=C(C(=CC(=C1N(CCBr)CCBr)[N+](=O)[O-])[N+](=O)[O-])C(=O)NCC(=O)C=O
InChI
InChI=1S/C14H14Br2N4O7/c15-1-3-18(4-2-16)12-5-10(14(23)17-7-9(22)8-21)11(19(24)25)6-13(12)20(26)27/h5-6,8H,1-4,7H2,(H,17,23)
InChIKey
LECLJMCDJUEAKI-UHFFFAOYSA-N
Compound name
5-[bis(2-bromoethyl)amino]-N-(2,3-dioxopropyl)-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

507.9229 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.93018 263.8
[M+Na]+ 530.91212 273.3
[M-H]- 506.91562 269.7
[M+NH4]+ 525.95672 272.0
[M+K]+ 546.88606 268.0
[M+H-H2O]+ 490.92016 202.5
[M+HCOO]- 552.92110 272.8
[M+CH3COO]- 566.93675 228.2
[M+Na-2H]- 528.89757 257.8
[M]+ 507.92235 254.0
[M]- 507.92345 254.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe